ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 407013
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n1c(noc1CC(C)C)CN(Cc1ccc(c2nn[nH]n2)cc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)CC(C)C)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C17H23N7O/c1-4-24(11-15-18-16(25-21-15)9-12(2)3)10-13-5-7-14(8-6-13)17-19-22-23-20-17/h5-8,12H,4,9-11H2,1-3H3,(H,19,20,22,23)
• InChIKey: OTGBJMTZRWDQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(2H-tetrazol-5-yl)benzyl]ethanamine

理论计算性质

JChem

• Acid pKa: 7.4700594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4136255
• LogD (pH = 7.4): 3.577784
• Log P: 3.7004929
• 摩尔折射率: 109.6681 cm^3
• 极化性: 36.54101 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.11
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 8